GENERAL INFO

Title: 000221877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.754886892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2657 -0.0210 -1.2665 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1379 -69.2615 -58.8020 2.9303 -2.6269 -0.0701

JOB |

Energies

Energy Value Units
SCF Done: -806.754904376 Eh
Zero-point correction 0.137562 Eh
Thermal correction to Energy 0.148625 Eh
Thermal correction to Enthalpy 0.149570 Eh
Thermal correction to Gibbs Free Energy 0.099729 Eh
Sum of electronic and zero-point Energies -806.617342 Eh
Sum of electronic and thermal Energies -806.606279 Eh
Sum of electronic and thermal Enthalpies -806.605335 Eh
Sum of electronic and thermal Free Energies -806.655175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8559 -2.0778 1.2993 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2849 -61.1368 -58.9114 6.7519 -0.0906 3.0279

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